Molecular Docking and Interaction of Anthocyanin Derivatives in Regulating Hippo-taz Pathway for Renal Injuries

Year : 2024 | Volume :02 | Issue : 01 | Page : 23-38
By

    Hannah Raji

  1. Oswitha Dsouza

  2. Freeda Princy Dsouza

  1. Student, Department of Biochemistry, St Aloysius College, Mangaluru, Karnataka, India
  2. Student, Department of Biochemistry, St Aloysius College, Mangaluru, Karnataka, India
  3. Student, Department of Biochemistry, St Aloysius College, Mangaluru, Karnataka, India

Abstract

Introduction: The Hippo pathway plays a pivotal role in renal disease, with Yes-associated protein (YAP) exhibiting promise for combined treatments. The crucial evaluation of YAP-targeted drug safety and efficacy through preclinical studies is imperative. Additionally, α-SMA and SMAD3 emerge as potential therapeutic targets in renal fibrosis, driving ongoing research toward innovative interventions. Materials and Methods: In the systematic identification of therapeutic secondary metabolites, Anthocyanin derivatives were methodically retrieved from the IMPPAT database. Ten distinct compounds underwent curation, and their molecular structures were systematically acquired. Molecular targets, including YAP, TGF-β1, SMAD3, and α-SMA, were precisely identified. Three- dimensional structures were meticulously sourced from the PDB and underwent purification. The process of molecular docking, facilitated by PyRx, coupled with a comprehensive in silico evaluation of ADMET properties, enhances our understanding of the therapeutic potential of Anthocyanin derivatives, with the ultimate goal of streamlining drug discovery processes. Results: The ligands sourced from the IMPPAT database underwent a stringent molecular docking process to validate structural integrity. The confirmation of protein suitability for docking was achieved through hydropathy analysis and Z-score plots. Notably, Alpha-boswellic acid demonstrated superior binding affinity, exhibiting significant promise for therapeutic applications. Additionally, the systematic analysis of Anthocyanin phytocompounds for ADMET properties revealed distinct bioactivity, providing valuable guidance for potential drug development. Conclusion: To summarize, the exploration of intricate interactions between the Hippo pathway and renal diseases presents novel prospects for targeted therapeutic interventions. Whether through YAP-targeted drugs, the modulation of α-SMA and SMAD3, or the incorporation of flavonoids, the scientific insights not only enhance our comprehension of fundamental molecular mechanisms governing renal health but also hold the promise of substantial advancements in the field of renal disease treatments.

Keywords: Yes-Associated Protein, Transforming growth factor beta 1-β1, Suppressor of Mothers against Decapentaplegic 3, α- smooth muscle actin, Hippo- Transcriptional co-activator with PDZ- binding motif, Anti-inflammatory

[This article belongs to International Journal of Genetic Modifications and Recombinations(ijgmr)]

How to cite this article: Hannah Raji, Oswitha Dsouza, Freeda Princy Dsouza , Molecular Docking and Interaction of Anthocyanin Derivatives in Regulating Hippo-taz Pathway for Renal Injuries ijgmr 2024; 02:23-38
How to cite this URL: Hannah Raji, Oswitha Dsouza, Freeda Princy Dsouza , Molecular Docking and Interaction of Anthocyanin Derivatives in Regulating Hippo-taz Pathway for Renal Injuries ijgmr 2024 {cited 2024 Mar 28};02:23-38. Available from: https://journals.stmjournals.com/ijgmr/article=2024/view=135624


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Regular Issue Subscription Original Research
Volume 02
Issue 01
Received February 15, 2024
Accepted March 19, 2024
Published March 28, 2024
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